Predicting pK(a) values from EEM atomic charges

The acid dissociation constant p K(a)is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p K(a)prediction. We have evaluated the p K(a)prediction capabilities of QSPR models based on empirical atomic charges calculated by the Ele...

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Detalles Bibliográficos
Autores principales: Vařeková, Radka Svobodová, Geidl, Stanislav, Ionescu, Crina-Maria, Skřehota, Ondřej, Bouchal, Tomáš, Sehnal, David, Abagyan, Ruben, Koča, Jaroslav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2013
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3663834/
https://www.ncbi.nlm.nih.gov/pubmed/23574978
http://dx.doi.org/10.1186/1758-2946-5-18

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3663834/
https://www.ncbi.nlm.nih.gov/pubmed/23574978
http://dx.doi.org/10.1186/1758-2946-5-18

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